Ningbo Chemgoo Pharma Tech

CAS 138113-08-3

Chemistry, 3 End Use API, 6 Related Intermediates

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1 Intermediates

1 Intermediates

Also known as: 138113-08-3, 2-(7-methoxynaphthalen-1-yl)acetonitrile, (7-methoxy-1-naphthyl)acetonitrile, 2-(7-methoxy-1-naphthyl)acetonitrile, 1-naphthaleneacetonitrile, 7-methoxy-, 7-methoxy-1-naphthylmethylcyanide

Molecular Formula

C₁₃H₁₁NO

Molecular Weight

197.23 g/mol

InChI Key

PYJMGUQHJINLLD-UHFFFAOYSA-N

1 2D Structure

CAS 138113-08-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(7-methoxynaphthalen-1-yl)acetonitrile

2.1.2 InChI

InChI=1S/C13H11NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7H2,1H3

2.1.3 InChI Key

PYJMGUQHJINLLD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC2=C(C=CC=C2CC#N)C=C1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 138113-08-3

2. 2-(7-methoxynaphthalen-1-yl)acetonitrile

3. (7-methoxy-1-naphthyl)acetonitrile

4. 2-(7-methoxy-1-naphthyl)acetonitrile

5. 1-naphthaleneacetonitrile, 7-methoxy-

6. 7-methoxy-1-naphthylmethylcyanide

7. 7-methoxy-1-naphthaleneacetonitrile

8. 7-methoxynaphthalene-1-acetonitrile

9. Mfcd08704309

10. (7-methoxynaphthalen-1-yl)acetonitrile

11. 7-methoxy-1-naphthaleneacetinitrile

12. Palmitelaidicacid

13. Schembl989652

14. Dtxsid90460472

15. (7-methoxynaphth-1-yl)acetonitrile

16. Act03493

17. Bcp07368

18. (7-methoxy-naphth-1-yl)acetonitrile

19. Zinc22062327

20. Akos006288808

21. (7-methoxy-naphthalen-1-yl)acetonitrile

22. (7-methoxy-naphthalen-1-yl)-acetonitrile

23. Ac-24009

24. Sy033192

25. Ts-02792

26. Db-001012

27. Am20090762

28. Cs-0097958

29. Ft-0651955

30. M2421

31. A25610

32. 113m083

33. Q-102532

34. 1-cyanomethyl-7-methoxynaphthalene;2-(7-methoxy-1-naphthyl)acetonitrile;7-methoxy-1-naphthaleneacetinitrile

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₁NO
Molecular Weight	197.23 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	197.084063974 g/mol
Monoisotopic Mass	197.084063974 g/mol
Topological Polar Surface Area	33 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	255
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS Number

6836-19-7

End Use API

Agomelatine

About the Company

Ningbo Chemgoo is a R&D-driven company with core technology of organic chemistry, dedicating in technolog...

Ningbo Chemgoo is a R&D-driven company with core technology of organic chemistry, dedicating in technology development and industrialization. We provide intermediates from gram scale to hundreds of Kg to domestic and abroad customers in pharmaceutical area. The R&D center occupies around 3,000m2, equipped with gram scale labs, pilot labs, analysis center, safety assessment lab and platform for flow chemistry. The company has successfully developed more than 60 projects. The main products of Telmisartan intermediates widely win good reputation in markets.

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